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Research article

First published 2010-5

Assessment of the performace of the functional density theory to compute molecular polarizabilities using molecular polarization maps

Lurdes Roset, Juan J. Perez

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2017-9

Elephant and ant: The social and cognitive organization of computer simulation

Johannes Lenhard

Social Science Information

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Research article

First published 2002-8

Determining Interactions between Adsorbates on Transition Metals

A.P.J. Jansen, W.K. Offermans

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2018-5

Analysis,design and synthesis of water-based magnetorheological fluid for CMMRF process

Prabhat Ranjan, R. Balasubramaniam, V. K. Jain

Journal of Micromanufacturing

Open access

Review article

First published 2021-7

Computational studies of the thermodynamic properties,and global and reactivity descriptors of fluorescein dye derivatives in acetonitrile using density functional theory

Juma Mzume Juma, Said AH Vuai

Journal of Chemical Research

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Research article

First published 2014-8

Performance evaluation of ultra-large-scale first-principles electronic structure calculation code on the K computer

Yukihiro Hasegawa, Jun-Ichi Iwata, Miwako Tsuji [...]

The International Journal of High Performance Computing Applications

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Research article

First published 2008-02

De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers

Aiichiro Nakano, Rajiv K. Kalia, Ken-ichi Nomura [...]

The International Journal of High Performance Computing Applications

Free access

Research article

First published 1999-8

Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-,Six-,Seven- and Eight-hydrogen Coordinated Carbon Cations †

Branko S. Jursic

Journal of Chemical Research

Open access

Research article

First published 2025-12

Harnessing SuperNatural database to identify VP35 inhibitors as anti-Ebola drug candidates: A multistage In silico study

Abeer A. M. Hasb, Gamal A. H. Mekhemer, Peter A. Sidhom [...]

Antiviral Therapy

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Research article

First published 2017-2

On the geometric and magnetic properties of the monomer,dimer and trimer of NiFe 2 O 4

José Burgos, Luis Seijas, Pedro Contreras [...]

Journal of Computational Methods in Sciences and Engineering

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